NPs Basic Information
|
Name |
Acaciicolinol K
|
| Molecular Formula | C15H22O5 | |
| IUPAC Name* |
(6S,9R)-5,9-dihydroxy-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-2-ene-4,10-dione
|
|
| SMILES |
CC1(C=CC(=O)C([C@]12CC[C@](C(=O)C2)(CO)O)(C)O)C
|
|
| InChI |
InChI=1S/C15H22O5/c1-12(2)5-4-10(17)13(3,19)15(12)7-6-14(20,9-16)11(18)8-15/h4-5,16,19-20H,6-9H2,1-3H3/t13?,14-,15+/m1/s1
|
|
| InChIKey |
VCCYYKJLHOIXHU-DMJDIKPUSA-N
|
|
| Synonyms |
Acaciicolinol K
|
|
| CAS | NA | |
| PubChem CID | 139590770 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 282.33 | ALogp: | 0.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.66 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.341 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.034 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.927 | Plasma Protein Binding (PPB): | 62.97% |
| Volume Distribution (VD): | 0.572 | Fu: | 39.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.858 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.805 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.083 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.059 |
| CYP3A4-inhibitor: | 0.042 | CYP3A4-substrate: | 0.872 |
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ADMET: Excretion
| Clearance (CL): | 2.324 | Half-life (T1/2): | 0.668 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.59 |
| Drug-inuced Liver Injury (DILI): | 0.189 | AMES Toxicity: | 0.456 |
| Rat Oral Acute Toxicity: | 0.062 | Maximum Recommended Daily Dose: | 0.528 |
| Skin Sensitization: | 0.118 | Carcinogencity: | 0.445 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.103 |
| Respiratory Toxicity: | 0.895 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC003898 |  |
0.544 | D0IL7L |  |
0.281 | ||
| ENC003899 |  |
0.382 | D0I5DS |  |
0.276 | ||
| ENC004717 |  |
0.365 | D08PIQ |  |
0.276 | ||
| ENC002917 |  |
0.347 | D0CW1P |  |
0.270 | ||
| ENC002907 |  |
0.342 | D0IT2G |  |
0.270 | ||
| ENC004718 |  |
0.342 | D07DVK |  |
0.270 | ||
| ENC003409 |  |
0.341 | D0D1SG |  |
0.268 | ||
| ENC003900 |  |
0.333 | D0V9DZ |  |
0.263 | ||
| ENC002380 |  |
0.333 | D0F1EX |  |
0.257 | ||
| ENC004125 |  |
0.306 | D03IKT |  |
0.257 | ||